methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate

C30H33F3N6O5 — CID 91937628

IUPACmethyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
SMILESCOC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCOCC4)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C30H33F3N6O5/c1-16-14-39(15-21(34)26(16)38-29(41)43-2)24-5-8-35-13-23(24)37-28(40)22-4-3-18(31)27(36-22)25-19(32)11-17(12-20(25)33)30(42)6-9-44-10-7-30/h3-5,8,11-13,16,21,26,42H,6-7,9-10,14-15,34H2,1-2H3,(H,37,40)(H,38,41)/t16-,21+,26-/m0/s1
InChIKeyPJGYOXBIUJBVPM-ORPQDFNRSA-N
MW614.63 g/mol
LogP3.32
Rot. Bonds6

About methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (PubChem CID 91937628) has the molecular formula C30H33F3N6O5 and a molecular weight of 614.63 g/mol. Its IUPAC name is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
PubChem CID91937628
Molecular FormulaC30H33F3N6O5
Molecular Weight614.63 g/mol
Exact Mass614.25
IUPAC Namemethyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
SMILESCOC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCOCC4)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C30H33F3N6O5/c1-16-14-39(15-21(34)26(16)38-29(41)43-2)24-5-8-35-13-23(24)37-28(40)22-4-3-18(31)27(36-22)25-19(32)11-17(12-20(25)33)30(42)6-9-44-10-7-30/h3-5,8,11-13,16,21,26,42H,6-7,9-10,14-15,34H2,1-2H3,(H,37,40)(H,38,41)/t16-,21+,26-/m0/s1
InChIKeyPJGYOXBIUJBVPM-ORPQDFNRSA-N
XLogP3.32
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.63
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
The IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (CID 91937628) is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
The canonical SMILES for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is COC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCOCC4)cc3F)n2)C[C@@H]1C.
What is the InChIKey of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
The InChIKey is PJGYOXBIUJBVPM-ORPQDFNRSA-N. The full InChI is InChI=1S/C30H33F3N6O5/c1-16-14-39(15-21(34)26(16)38-29(41)43-2)24-5-8-35-13-23(24)37-28(40)22-4-3-18(31)27(36-22)25-19(32)11-17(12-20(25)33)30(42)6-9-44-10-7-30/h3-5,8,11-13,16,21,26,42H,6-7,9-10,14-15,34H2,1-2H3,(H,37,40)(H,38,41)/t16-,21+,26-/m0/s1.
What are the key properties of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate has a molecular weight of 614.63 g/mol, XLogP of 3.32, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 91937628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).